(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate

C26H29N3O7 — CID 58947878

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)ON1C(=O)CCC1=O
InChIInChI=1S/C26H29N3O7/c30-20-9-10-21(31)29(20)36-22(32)8-2-1-3-11-27-25(33)19-15-17-14-16-6-4-12-28-13-5-7-18(23(16)28)24(17)35-26(19)34/h14-15H,1-13H2,(H,27,33)
InChIKeyUTYUORAKIFFNAS-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.39
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate (PubChem CID 58947878) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate
PubChem CID58947878
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate
SMILESO=C(CCCCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)ON1C(=O)CCC1=O
InChIInChI=1S/C26H29N3O7/c30-20-9-10-21(31)29(20)36-22(32)8-2-1-3-11-27-25(33)19-15-17-14-16-6-4-12-28-13-5-7-18(23(16)28)24(17)35-26(19)34/h14-15H,1-13H2,(H,27,33)
InChIKeyUTYUORAKIFFNAS-UHFFFAOYSA-N
XLogP2.39
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate (CID 58947878) is (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate is O=C(CCCCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate?
The InChIKey is UTYUORAKIFFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c30-20-9-10-21(31)29(20)36-22(32)8-2-1-3-11-27-25(33)19-15-17-14-16-6-4-12-28-13-5-7-18(23(16)28)24(17)35-26(19)34/h14-15H,1-13H2,(H,27,33).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate has a molecular weight of 495.53 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]hexanoate is sourced from PubChem (CID 58947878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).